CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106527 (6890)

Formula C₂₂H₂₃F₂NO₃

MW 387.43

InChIKey WTKJHVPWANEVRO-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.3373

PSA 66.4

MR 103.958

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.41774

PM7_Total_Energy_ev -5017.38307

PM7_Electronic_Energy_ev -38002.94541

PM7_Dipole_Debye 8.13581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 390.26

PM7_COSMO_Volue_cubic_ang 455.9

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 3.363720900080673

OPENEYE_Name 2,6-difluoro-4-[(1,1,4,4-tetramethyltetralin-6-carbonyl)amino]benzoic acid

SMILES c1cc2c(cc1C(=O)Nc3cc(c(c(c3)F)C(=O)O)F)C(CCC2(C)C)(C)C

Canonical_SMILES O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1cc(F)c(c(c1)F)C(=O)O

InChI 1/C22H23F2NO3/c1-21(2)7-8-22(3,4)15-9-12(5-6-14(15)21)19(26)25-13-10-16(23)18(20(27)28)17(24)11-13/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H23F2NO3/c1-21(2)7-8-22(3,4)15-9-12(5-6-14(15)21)19(26)25-13-10-16(23)18(20(27)28)17(24)11-13/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:19,20,21,22,1,2,15,16,3,4,5,6,10,8,9,11,12,7,13,14,17,18,27,28,23,24,25,26/E:(1,2)(3,4)(10,11)(16,17)(23,24)(27,28)/F:19,20,21,22,1,2,15,16,3,4,5,6,10,8,9,11,12,7,13,14,17,18,27,28,23,24,26,25/E:(1,2)(3,4)(10,11)(16,17)(23,24)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;s7;;s15;s8s15;s9s16;s17;s17;s18;s18;s10s13;d13;d14;s14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:;.8679,-.4978,0;.8679,1.5135,0;-2.6039,2.4982,0;-3.4693,.9943,0;0,1.0057,0;-4.339,2.4956,0;1.7371,0,0;1.7358,1.0057,0;-2.5995,1.4982,0;-3.4692,2.9995,0;-4.3435,1.4905,0;-.8675,1.5032,0;-5.2042,2.9969,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.8704,2.5032,0;-5.2027,3.9969,0;-6.071,2.4982,0;-3.4692,3.9995,0;-5.2088,.9892,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.1712,2.7488,0;-3.4671,.4943,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.7306,.5007,0;-6.5037,2.7489,0;

Duplicates CHEMBL106527

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106527.sdf

Formula	C₂₂H₂₃F₂NO₃
MW	387.43
InChIKey	WTKJHVPWANEVRO-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.3373
PSA	66.4
MR	103.958
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.41774
PM7_Total_Energy_ev	-5017.38307
PM7_Electronic_Energy_ev	-38002.94541
PM7_Dipole_Debye	8.13581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	390.26
PM7_COSMO_Volue_cubic_ang	455.9
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	3.363720900080673
OPENEYE_Name	2,6-difluoro-4-[(1,1,4,4-tetramethyltetralin-6-carbonyl)amino]benzoic acid
SMILES	c1cc2c(cc1C(=O)Nc3cc(c(c(c3)F)C(=O)O)F)C(CCC2(C)C)(C)C
Canonical_SMILES	O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1cc(F)c(c(c1)F)C(=O)O
InChI	1/C22H23F2NO3/c1-21(2)7-8-22(3,4)15-9-12(5-6-14(15)21)19(26)25-13-10-16(23)18(20(27)28)17(24)11-13/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H23F2NO3/c1-21(2)7-8-22(3,4)15-9-12(5-6-14(15)21)19(26)25-13-10-16(23)18(20(27)28)17(24)11-13/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:19,20,21,22,1,2,15,16,3,4,5,6,10,8,9,11,12,7,13,14,17,18,27,28,23,24,25,26/E:(1,2)(3,4)(10,11)(16,17)(23,24)(27,28)/F:19,20,21,22,1,2,15,16,3,4,5,6,10,8,9,11,12,7,13,14,17,18,27,28,23,24,26,25/E:(1,2)(3,4)(10,11)(16,17)(23,24)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;s7;;s15;s8s15;s9s16;s17;s17;s18;s18;s10s13;d13;d14;s14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:;.8679,-.4978,0;.8679,1.5135,0;-2.6039,2.4982,0;-3.4693,.9943,0;0,1.0057,0;-4.339,2.4956,0;1.7371,0,0;1.7358,1.0057,0;-2.5995,1.4982,0;-3.4692,2.9995,0;-4.3435,1.4905,0;-.8675,1.5032,0;-5.2042,2.9969,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.8704,2.5032,0;-5.2027,3.9969,0;-6.071,2.4982,0;-3.4692,3.9995,0;-5.2088,.9892,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.1712,2.7488,0;-3.4671,.4943,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.7306,.5007,0;-6.5037,2.7489,0;
Duplicates	CHEMBL106527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106527.sdf